(10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C19H19BrN2O3 — CID 124771568

IUPAC(10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)NC(=O)[C@H]2[C@@H]2C=Cc3cc(Br)ccc3N12
InChIInChI=1S/C19H19BrN2O3/c1-19(2,3)16(23)15-14-13(17(24)21-18(14)25)12-6-4-9-8-10(20)5-7-11(9)22(12)15/h4-8,12-15H,1-3H3,(H,21,24,25)/t12-,13-,14+,15-/m0/s1
InChIKeySQIIDXZKTKKGEG-XQLPTFJDSA-N
MW403.28 g/mol
LogP2.54
Rot. Bonds1

About (10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124771568) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is (10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID124771568
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name(10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)NC(=O)[C@H]2[C@@H]2C=Cc3cc(Br)ccc3N12
InChIInChI=1S/C19H19BrN2O3/c1-19(2,3)16(23)15-14-13(17(24)21-18(14)25)12-6-4-9-8-10(20)5-7-11(9)22(12)15/h4-8,12-15H,1-3H3,(H,21,24,25)/t12-,13-,14+,15-/m0/s1
InChIKeySQIIDXZKTKKGEG-XQLPTFJDSA-N
XLogP2.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124771568) is (10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)NC(=O)[C@H]2[C@@H]2C=Cc3cc(Br)ccc3N12.
What is the InChIKey of (10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is SQIIDXZKTKKGEG-XQLPTFJDSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-19(2,3)16(23)15-14-13(17(24)21-18(14)25)12-6-4-9-8-10(20)5-7-11(9)22(12)15/h4-8,12-15H,1-3H3,(H,21,24,25)/t12-,13-,14+,15-/m0/s1.
What are the key properties of (10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 403.28 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,15R,16S)-5-bromo-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 124771568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).